GENERAL INFO

Title: /B3LYP Q_C3H5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478972
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H12N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.267342156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8178 0.8210 -0.1182 6.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5308 -54.1288 -76.2166 -0.8999 -0.7464 -0.3282

JOB |

Energies

Energy Value Units
SCF Done: -519.267342156 Eh
Zero-point correction 0.210711 Eh
Thermal correction to Energy 0.221324 Eh
Thermal correction to Enthalpy 0.222268 Eh
Thermal correction to Gibbs Free Energy 0.173542 Eh
Sum of electronic and zero-point Energies -519.056631 Eh
Sum of electronic and thermal Energies -519.046018 Eh
Sum of electronic and thermal Enthalpies -519.045074 Eh
Sum of electronic and thermal Free Energies -519.093800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8178 0.8210 -0.1182 6.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5309 -54.1286 -76.2166 -0.8998 -0.7464 -0.3282

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